2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid

C22H26N2O3 — CID 54422770

IUPAC2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid
SMILESCCc1cc(CC(C)C)c(O)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C22H26N2O3/c1-5-15-11-17(10-14(2)3)20(25)19(12-15)22(4,21(26)27)24-18-8-6-16(13-23)7-9-18/h6-9,11-12,14,24-25H,5,10H2,1-4H3,(H,26,27)
InChIKeyWBYQFJQXZUYOBA-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.44
Rot. Bonds7

About 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid

2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 54422770) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid
PubChem CID54422770
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid
SMILESCCc1cc(CC(C)C)c(O)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C22H26N2O3/c1-5-15-11-17(10-14(2)3)20(25)19(12-15)22(4,21(26)27)24-18-8-6-16(13-23)7-9-18/h6-9,11-12,14,24-25H,5,10H2,1-4H3,(H,26,27)
InChIKeyWBYQFJQXZUYOBA-UHFFFAOYSA-N
XLogP4.44
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54148408
2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
CID 90815896
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
CID 57149041
3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
CID 117291785
2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
CID 54414433
4-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57059839
4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol
CID 139646404

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid (CID 54422770) is 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid is CCc1cc(CC(C)C)c(O)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is WBYQFJQXZUYOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-5-15-11-17(10-14(2)3)20(25)19(12-15)22(4,21(26)27)24-18-8-6-16(13-23)7-9-18/h6-9,11-12,14,24-25H,5,10H2,1-4H3,(H,26,27).
What are the key properties of 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid?
2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 366.46 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 54422770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).